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L-Alanyldaunorubicin hydrochloride

PubChem CID
150831
Structure
L-Alanyldaunorubicin hydrochloride_small.png
Molecular Formula
Synonyms
  • 74561-61-8
  • L-Alanyldaunorubicin hydrochloride
  • L-Alanyldaunorubicin monohydrochloride
  • DTXSID50996080
  • 5,12-Naphthacenedione, 8-acetyl-10-((3-((2-amino-1-oxopropyl)amino)-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, monohydrochloride, (8S-(8alpha,10alpha(S*)))-
Molecular Weight
635.1 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Parent Compound
Dates
  • Create:
    2005-03-26
  • Modify:
    2024-12-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
L-Alanyldaunorubicin hydrochloride.png

1.2 3D Status

Conformer generation is disallowed since mixture or salt, too many undefined stereo centers

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-3-hydroxy-2-methyloxan-4-yl]-2-aminopropanamide;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C30H34N2O11.ClH/c1-11(31)29(39)32-16-8-19(42-12(2)24(16)34)43-18-10-30(40,13(3)33)9-15-21(18)28(38)23-22(26(15)36)25(35)14-6-5-7-17(41-4)20(14)27(23)37;/h5-7,11-12,16,18-19,24,34,36,38,40H,8-10,31H2,1-4H3,(H,32,39);1H
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

KHAWHOAKKQJAIT-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)NC(=O)C(C)N)O.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

2.2 Molecular Formula

C30H35ClN2O11
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

74561-61-8

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
635.1 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
634.1929376 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
634.1929376 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
215Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
44
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1120
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
7
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Classification

6.1 ChemIDplus

7 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-[(2-amino-1-hydroxypropylidene)amino]-2,3,6-trideoxyhexopyranoside--hydrogen chloride (1/1)
    https://comptox.epa.gov/dashboard/DTXSID50996080
  3. Wikidata
    3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-[(2-amino-1-hydroxypropylidene)amino]-2,3,6-trideoxyhexopyranoside--hydrogen chloride (1/1)
    https://www.wikidata.org/wiki/Q82987734
  4. PubChem
CONTENTS